A1D7S
Summary
| Name: | [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate |
| Formula: | C43 H78 N O7 P |
| Formal charge: | 0 |
| Formula weight: | 752.056 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(5~{Z},8~{Z},11~{E},14~{E},17~{Z})-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] octadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,42H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11+,19-17+,23-21-,29-27-/t42-/m1/s1 |
| InChIKey | InChI | 1.06 | BCVRSQNGADAZKS-GZACMAKJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC\C=C/C/C=C\C/C=C/C/C=C/C/C=C\CC)CO[P](O)(=O)OCCN |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC(=O)O[CH](COCCCCC=CCC=CCC=CCC=CCC=CCC)CO[P](O)(=O)OCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCC/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CC)COP(=O)(O)OCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN |
